4-[9-[4-(4-aminophenyl)piperazin-1-yl]-9-oxononoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-methyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C49H58N10O8 — CID 163687722

About 4-[9-[4-(4-aminophenyl)piperazin-1-yl]-9-oxononoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-methyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

4-[9-[4-(4-aminophenyl)piperazin-1-yl]-9-oxononoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-methyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 163687722) has the molecular formula C49H58N10O8 and a molecular weight of 915.07 g/mol. Its IUPAC name is 4-[9-[4-(4-aminophenyl)piperazin-1-yl]-9-oxononoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-methyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 4-[9-[4-(4-aminophenyl)piperazin-1-yl]-9-oxononoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-methyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 163687722
• Molecular Formula: C49H58N10O8
• Molecular Weight: 915.07 g/mol
• Exact Mass: 914.44
• IUPAC Name: 4-[9-[4-(4-aminophenyl)piperazin-1-yl]-9-oxononoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-methyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(C)nc2n1-c1cccc(C(C)(C)O)n1.Nc1ccc(N2CCN(C(=O)CCCCCCCCOc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)cc1
• InChI: InChI=1S/C32H39N5O6.C17H19N5O2/c33-22-11-13-23(14-12-22)35-17-19-36(20-18-35)28(39)10-5-3-1-2-4-6-21-43-26-9-7-8-24-29(26)32(42)37(31(24)41)25-15-16-27(38)34-30(25)40;1-5-9-21-16(23)12-10-18-11(2)19-15(12)22(21)14-8-6-7-13(20-14)17(3,4)24/h7-9,11-14,25H,1-6,10,15-21,33H2,(H,34,38,40);5-8,10,24H,1,9H2,2-4H3
• InChIKey: JQHHLECBMANZAV-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 228.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.07
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[9-[4-(4-aminophenyl)piperazin-1-yl]-9-oxononoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-methyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 4-[9-[4-(4-aminophenyl)piperazin-1-yl]-9-oxononoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-methyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 163687722) is 4-[9-[4-(4-aminophenyl)piperazin-1-yl]-9-oxononoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-methyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 4-[9-[4-(4-aminophenyl)piperazin-1-yl]-9-oxononoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-methyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 4-[9-[4-(4-aminophenyl)piperazin-1-yl]-9-oxononoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-methyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(C)nc2n1-c1cccc(C(C)(C)O)n1.Nc1ccc(N2CCN(C(=O)CCCCCCCCOc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)cc1.

What is the InChIKey of 4-[9-[4-(4-aminophenyl)piperazin-1-yl]-9-oxononoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-methyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is JQHHLECBMANZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O6.C17H19N5O2/c33-22-11-13-23(14-12-22)35-17-19-36(20-18-35)28(39)10-5-3-1-2-4-6-21-43-26-9-7-8-24-29(26)32(42)37(31(24)41)25-15-16-27(38)34-30(25)40;1-5-9-21-16(23)12-10-18-11(2)19-15(12)22(21)14-8-6-7-13(20-14)17(3,4)24/h7-9,11-14,25H,1-6,10,15-21,33H2,(H,34,38,40);5-8,10,24H,1,9H2,2-4H3.

What are the key properties of 4-[9-[4-(4-aminophenyl)piperazin-1-yl]-9-oxononoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-methyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

4-[9-[4-(4-aminophenyl)piperazin-1-yl]-9-oxononoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-methyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 915.07 g/mol, XLogP of 4.83, 16 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-[4-(4-aminophenyl)piperazin-1-yl]-9-oxononoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-methyl-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 163687722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).